1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 620666
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C23H23N3O3/c1-14-7-8-16-15(2)20(29-19(16)13-14)21(27)26-11-9-23(10-12-26)22(28)24-17-5-3-4-6-18(17)25-23/h3-8,13,25H,9-12H2,1-2H3,(H,24,28)
• InChIKey: IOLGONWRBBKMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8270526
• LogD (pH = 7.4): 2.8270514
• Log P: 2.8270526
• 摩尔折射率: 113.7893 cm^3
• 极化性: 42.594276 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.11
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 1